PubChemLite - Retinyl octanoate (C28H44O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C

InChI

InChI=1S/C28H44O2/c1-7-8-9-10-11-17-27(29)30-22-20-24(3)15-12-14-23(2)18-19-26-25(4)16-13-21-28(26,5)6/h12,14-15,18-20H,7-11,13,16-17,21-22H2,1-6H3/b15-12+,19-18+,23-14+,24-20+

InChIKey

AWGMQQGZWRIUJI-UBMBPVGBSA-N

Compound name

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] octanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	413.34142	209.3
[M+Na]+	435.32336	210.5
[M-H]-	411.32686	210.1
[M+NH4]+	430.36796	222.2
[M+K]+	451.29730	204.3
[M+H-H2O]+	395.33140	202.7
[M+HCOO]-	457.33234	223.1
[M+CH3COO]-	471.34799	229.8
[M+Na-2H]-	433.30881	202.1
[M]+	412.33359	211.5
[M]-	412.33469	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.34142

209.3

[M+Na]+

435.32336

210.5

[M-H]-

411.32686

210.1

[M+NH4]+

430.36796

222.2

[M+K]+

451.29730

204.3

[M+H-H2O]+

395.33140

202.7

[M+HCOO]-

457.33234

223.1

[M+CH3COO]-

471.34799

229.8

[M+Na-2H]-

433.30881

202.1

[M]+

412.33359

211.5

[M]-

412.33469

211.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Retinyl octanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe